(2S)-4'-naphthalen-1-yl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]

C37H26N4S — CID 124529800

IUPAC(2S)-4'-naphthalen-1-yl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
SMILESc1ccc(C2=NN(c3ccccc3)[C@]3(S2)c2ccccc2C(c2cccc4ccccc24)=NN3c2ccccc2)cc1
InChIInChI=1S/C37H26N4S/c1-4-16-28(17-5-1)36-39-41(30-21-8-3-9-22-30)37(42-36)34-26-13-12-24-33(34)35(38-40(37)29-19-6-2-7-20-29)32-25-14-18-27-15-10-11-23-31(27)32/h1-26H/t37-/m0/s1
InChIKeyBKAVRPDPNQOUFR-QNGWXLTQSA-N
MW558.71 g/mol
LogP8.84
Rot. Bonds4

About (2S)-4'-naphthalen-1-yl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]

(2S)-4'-naphthalen-1-yl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] (PubChem CID 124529800) has the molecular formula C37H26N4S and a molecular weight of 558.71 g/mol. Its IUPAC name is (2S)-4'-naphthalen-1-yl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine].

Molecular Properties

Compound Name(2S)-4'-naphthalen-1-yl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
PubChem CID124529800
Molecular FormulaC37H26N4S
Molecular Weight558.71 g/mol
Exact Mass558.19
IUPAC Name(2S)-4'-naphthalen-1-yl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
SMILESc1ccc(C2=NN(c3ccccc3)[C@]3(S2)c2ccccc2C(c2cccc4ccccc24)=NN3c2ccccc2)cc1
InChIInChI=1S/C37H26N4S/c1-4-16-28(17-5-1)36-39-41(30-21-8-3-9-22-30)37(42-36)34-26-13-12-24-33(34)35(38-40(37)29-19-6-2-7-20-29)32-25-14-18-27-15-10-11-23-31(27)32/h1-26H/t37-/m0/s1
InChIKeyBKAVRPDPNQOUFR-QNGWXLTQSA-N
XLogP8.84
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.71
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4'-(4-bromophenyl)-5-(4-methylphenyl)-2',3-diphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]
CID 98309478
1-[(5S)-4-(3-chloro-2-methylphenyl)-4'-naphthalen-1-yl-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 124529781
(2S)-1'-benzyl-3'-methyl-3,5-diphenylspiro[1,3,4-thiadiazole-2,2'-quinoxaline]
CID 139082766
4'-naphthalen-1-yl-10-phenyl-2'-(4-phenylphenyl)spiro[acridine-9,5'-indeno[1,2-d]pyrimidine]
CID 118372572
bis(1-naphthalen-1-ylnaphthalene);phosphane
CID 175426418
1-[(5S)-4'-(4-ethylphenyl)-4-(2-nitrophenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl]ethanone
CID 40732318
ethyl (5R)-4'-ethyl-4-(4-methylphenyl)-2'-phenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-carboxylate
CID 40926917
1'-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)-10-phenylspiro[acridine-9,9'-fluorene]
CID 140910464
2,5-dinaphthalen-1-yl-3,4-diphenylthiophene
CID 23626359
2-naphthalen-1-yl-4-(5-naphthalen-1-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 168731887
2-naphthalen-1-yl-4-phenyl-6-[4-(9,9'-spirobi[fluorene]-1-yl)naphthalen-1-yl]-1,3,5-triazine
CID 167359801
N-naphthalen-1-yl-N-[2-(2-naphthalen-1-ylphenyl)phenyl]-10-phenylspiro[acridine-9,9'-fluorene]-4'-amine
CID 135166872

Frequently Asked Questions

What is the IUPAC name of (2S)-4'-naphthalen-1-yl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The IUPAC name of (2S)-4'-naphthalen-1-yl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] (CID 124529800) is (2S)-4'-naphthalen-1-yl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine].
What is the SMILES notation for (2S)-4'-naphthalen-1-yl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The canonical SMILES for (2S)-4'-naphthalen-1-yl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] is c1ccc(C2=NN(c3ccccc3)[C@]3(S2)c2ccccc2C(c2cccc4ccccc24)=NN3c2ccccc2)cc1.
What is the InChIKey of (2S)-4'-naphthalen-1-yl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
The InChIKey is BKAVRPDPNQOUFR-QNGWXLTQSA-N. The full InChI is InChI=1S/C37H26N4S/c1-4-16-28(17-5-1)36-39-41(30-21-8-3-9-22-30)37(42-36)34-26-13-12-24-33(34)35(38-40(37)29-19-6-2-7-20-29)32-25-14-18-27-15-10-11-23-31(27)32/h1-26H/t37-/m0/s1.
What are the key properties of (2S)-4'-naphthalen-1-yl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine]?
(2S)-4'-naphthalen-1-yl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] has a molecular weight of 558.71 g/mol, XLogP of 8.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4'-naphthalen-1-yl-2',3,5-triphenylspiro[1,3,4-thiadiazole-2,1'-phthalazine] is sourced from PubChem (CID 124529800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).